ACROSORGANICS-ZINC01847753

MMsINC code: MMs00012085

• Type: Tautomer
• Formula: C₆H₁₈N₂+2
• SMILES: [NH+](CC[NH2+]CC)(C)C
• InChI: InChI=1/C6H16N2/c1-4-7-5-6-8(2)3/h7H,4-6H2,1-3H3/p+2

Potential Energy
Epot(MMFF94)=44.709 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.224 g/mol
• logS: 0.4662
• SlogP: -2.2858
• Reactive groups: 0

Topological Properties

• Globularity: 0.0715798
• Sterimol/B1: 2.69878
• Sterimol/B2: 3.02235
• Sterimol/B3: 3.19161
• Sterimol/B4: 3.79238
• Sterimol/L: 12.1761

Surface and Volume Properties

• Accessible surface: 355.829
• Positive charged surface: 332.7
• Negative charged surface: 23.1289
• Volume: 150.875
• Hydrophobic surface: 237.691
• Hydrophilic surface: 118.138

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1